1-cyclopropyl-4-[4-(2-methylphenoxy)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 531814
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)CC(C(=O)N2CCC(Oc3c(C)cccc3)CC2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C20H26N2O3/c1-14-4-2-3-5-18(14)25-17-8-10-21(11-9-17)20(24)15-12-19(23)22(13-15)16-6-7-16/h2-5,15-17H,6-13H2,1H3
• InChIKey: MTEGRTPYTSKKEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-[4-(2-methylphenoxy)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-[4-(2-methylphenoxy)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[4-(2-methylphenoxy)-1-piperidinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2943251
• LogD (pH = 7.4): 1.2943254
• Log P: 1.2943254
• 摩尔折射率: 95.0927 cm^3
• 极化性: 36.948257 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.38
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4